CID 57402587

Chembl1917319

Structural Information

Molecular Formula
C21H16N4O2S2
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CSC3=NN=C(O3)C4=CC(=CC=C4)NC(=S)N
InChI
InChI=1S/C21H16N4O2S2/c22-20(28)23-17-7-3-6-16(11-17)19-24-25-21(27-19)29-12-18(26)15-9-8-13-4-1-2-5-14(13)10-15/h1-11H,12H2,(H3,22,23,28)
InChIKey
KRLTUYHQXFSYCY-UHFFFAOYSA-N
Compound name
[3-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.07147 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07875 194.5
[M+Na]+ 443.06069 203.7
[M-H]- 419.06419 203.1
[M+NH4]+ 438.10529 203.5
[M+K]+ 459.03463 196.4
[M+H-H2O]+ 403.06873 186.4
[M+HCOO]- 465.06967 206.7
[M+CH3COO]- 479.08532 203.6
[M+Na-2H]- 441.04614 196.5
[M]+ 420.07092 198.5
[M]- 420.07202 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.